GENERAL INFO

Title: /41 41_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474827
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H21BNO4
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -887.572618825 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5582 3.0363 -2.2501 9.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7880 -114.9682 -114.3414 5.7251 -4.4784 -3.9767

JOB |

Energies

Energy Value Units
SCF Done: -887.572618825 Eh
Zero-point correction 0.328355 Eh
Thermal correction to Energy 0.349328 Eh
Thermal correction to Enthalpy 0.350272 Eh
Thermal correction to Gibbs Free Energy 0.276122 Eh
Sum of electronic and zero-point Energies -887.244264 Eh
Sum of electronic and thermal Energies -887.223291 Eh
Sum of electronic and thermal Enthalpies -887.222347 Eh
Sum of electronic and thermal Free Energies -887.296497 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5582 3.0363 -2.2501 9.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7880 -114.9682 -114.3414 5.7251 -4.4784 -3.9767

JOB |

Energies

Energy Value Units
SCF Done: -888.556015004 Eh

Energy Value Units
HF -888.556015 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6528 2.9218 -2.2645 9.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0494 -115.4798 -115.5650 5.6208 -4.2660 -4.1031

JOB |

Energies

Energy Value Units
SCF Done: -888.556015358 Eh

Energy Value Units
HF -888.5560154 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6526 2.9214 -2.2650 9.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0483 -115.4803 -115.5637 5.6207 -4.2672 -4.1027

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